3SP/PRD_000613

N-(carboxymethyl)-3-cyclohexyl-D-alanyl-N-({5-[(E)-amino(imino)methyl]thien-2-yl}methyl)-L-prolinamide

Created:2006-01-06
Last modified:  2012-01-05

3SP/PRD_000613 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 2FES.

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Chemical Details

Formal Charge0
Atom Count65
Chiral Atom Count2
Bond Count67
Aromatic Bond Count5
2D diagram of 3SP
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Chemical Component Summary

NameN-(carboxymethyl)-3-cyclohexyl-D-alanyl-N-({5-[(E)-amino(imino)methyl]thien-2-yl}methyl)-L-prolinamide
Systematic Name (OpenEye OEToolkits)2-[[(2R)-1-[(2S)-2-[(5-carbamimidoylthiophen-2-yl)methylcarbamoyl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxo-propan-2-yl]amino]ethanoic acid
FormulaC22 H33 N5 O4 S
Molecular Weight463.594
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(NCc1sc(cc1)C(=[N@H])N)C3N(C(=O)C(NCC(=O)O)CC2CCCCC2)CCC3
SMILESCACTVS3.385NC(=N)c1sc(CNC(=O)[CH]2CCCN2C(=O)[CH](CC3CCCCC3)NCC(O)=O)cc1
SMILESOpenEye OEToolkits1.7.5c1cc(sc1CNC(=O)C2CCCN2C(=O)C(CC3CCCCC3)NCC(=O)O)C(=N)N
Canonical SMILESCACTVS3.385 NC(=N)c1sc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC3CCCCC3)NCC(O)=O)cc1
Canonical SMILESOpenEye OEToolkits1.7.5 [H]/N=C(/c1ccc(s1)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC3CCCCC3)NCC(=O)O)\N
InChIInChI1.03 InChI=1S/C22H33N5O4S/c23-20(24)18-9-8-15(32-18)12-26-21(30)17-7-4-10-27(17)22(31)16(25-13-19(28)29)11-14-5-2-1-3-6-14/h8-9,14,16-17,25H,1-7,10-13H2,(H3,23,24)(H,26,30)(H,28,29)/t16-,17+/m1/s1
InChIKeyInChI1.03 WWADFOUMUCMPEO-SJORKVTESA-N

Related Resource References

Resource NameReference
Pharos CHEMBL377303
PubChem 6852188
ChEMBL CHEMBL377303